MACROMOLECULAR DYNAMICS

In this review, we will begin with a perspective on the use and usefulness of the application of classical molecular dynamics to complex macromolecular systems. This will be followed by sections that describe issues in the development/application of molecular dynamics to such systems. Sections will include: 2. Force Fields; 3. Boundary Conditions and Long Range Electrostatics; 4. Molecular Dynamics Integrators and Temperature and Pressure Coupling Approaches; 5. Conformational Sampling; and 6. Summary.